Crystallography Open Database

Information card for entry 7158458

Preview

Coordinates	7158458.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3R,3'R,4'S,5'S)-1,1''-Dibenzyl-7-bromo-4'-(3-methyl-4-nitroisoxazol-5-yl)-5'-(trifluoromethyl)dispiro[indoline-3,2'-pyrrolidine-3',3''-indoline]-2,2''-dione
Formula	C37 H27 Br F3 N5 O5
Calculated formula	C37 H27 Br F3 N5 O5
SMILES	FC(F)(F)[C@H]1N[C@@]2(C(=O)N(c3c2cccc3Br)Cc2ccccc2)[C@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@@H]1c1onc(c1N(=O)=O)C
Title of publication	Asymmetric synthesis of isoxazole and trifluoromethyl-containing 3,2'-pyrrolidinyl dispirooxindoles <i>via</i> squaramide-catalysed [3 + 2] cycloaddition reactions.
Authors of publication	Li, Tong-Hao; Du, Da-Ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	4
Pages of publication	817 - 823
a	9.7153 ± 0.0009 Å
b	14.2963 ± 0.0012 Å
c	24.322 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3378.2 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272766 (current)	2022-02-04	cif/ Updating files of 7158458 Original log message: Adding full bibliography for 7158458.cif.	7158458.cif
271600	2021-12-23	cif/ Adding structures of 7158458 via cif-deposit CGI script.	7158458.cif